N-[(2R,3R)-1'-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 730551
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)CCc1c(onc1C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)CCc1c(C)noc1C)cccc2
• InChI: InChI=1S/C28H32N4O4/c1-18-20(19(2)36-31-18)11-12-24(33)32-16-13-28(14-17-32)22-9-5-4-8-21(22)25(26(28)35-3)30-27(34)23-10-6-7-15-29-23/h4-10,15,25-26H,11-14,16-17H2,1-3H3,(H,30,34)/t25-,26+/m1/s1
• InChIKey: OETQKUIGNPSURZ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-1'-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.590473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2399466
• LogD (pH = 7.4): 2.240014
• Log P: 2.2400174
• 摩尔折射率: 135.9822 cm^3
• 极化性: 51.676136 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.79
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5